N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C11H12BrClN4 — CID 114167935

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1ncn[nH]1
InChIInChI=1S/C11H12BrClN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyKCGBAMIQZPETLW-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.07
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 114167935) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID114167935
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESCC(NCc1ccc(Cl)c(Br)c1)c1ncn[nH]1
InChIInChI=1S/C11H12BrClN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17)
InChIKeyKCGBAMIQZPETLW-UHFFFAOYSA-N
XLogP3.07
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103952879
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2H-tetrazol-5-yl)ethanamine
CID 83230500
(1S)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 83230594
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 83230349
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
N-[(2-bromophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886572
(1R)-N-[(3-bromo-4-chlorophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 83230762
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
N-[(3-methoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 113346006
4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
N-[(3-bromo-4-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 83235526
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 114167935) is N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is CC(NCc1ccc(Cl)c(Br)c1)c1ncn[nH]1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is KCGBAMIQZPETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-7(11-15-6-16-17-11)14-5-8-2-3-10(13)9(12)4-8/h2-4,6-7,14H,5H2,1H3,(H,15,16,17).
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 315.60 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 114167935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).